[6-(aminomethyl)-4-bromoisoquinolin-1-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid

C16H18BrN3O4 — CID 122457840

IUPAC[6-(aminomethyl)-4-bromoisoquinolin-1-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid
SMILESCC(C)(C)OC(=O)N(C(=O)O)c1ncc(Br)c2cc(CN)ccc12
InChIInChI=1S/C16H18BrN3O4/c1-16(2,3)24-15(23)20(14(21)22)13-10-5-4-9(7-18)6-11(10)12(17)8-19-13/h4-6,8H,7,18H2,1-3H3,(H,21,22)
InChIKeyZYBJBCKCGFONAP-UHFFFAOYSA-N
MW396.24 g/mol
LogP3.88
Rot. Bonds2

About [6-(aminomethyl)-4-bromoisoquinolin-1-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid

[6-(aminomethyl)-4-bromoisoquinolin-1-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid (PubChem CID 122457840) has the molecular formula C16H18BrN3O4 and a molecular weight of 396.24 g/mol. Its IUPAC name is [6-(aminomethyl)-4-bromoisoquinolin-1-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid.

Molecular Properties

Compound Name[6-(aminomethyl)-4-bromoisoquinolin-1-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid
PubChem CID122457840
Molecular FormulaC16H18BrN3O4
Molecular Weight396.24 g/mol
Exact Mass395.05
IUPAC Name[6-(aminomethyl)-4-bromoisoquinolin-1-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid
SMILESCC(C)(C)OC(=O)N(C(=O)O)c1ncc(Br)c2cc(CN)ccc12
InChIInChI=1S/C16H18BrN3O4/c1-16(2,3)24-15(23)20(14(21)22)13-10-5-4-9(7-18)6-11(10)12(17)8-19-13/h4-6,8H,7,18H2,1-3H3,(H,21,22)
InChIKeyZYBJBCKCGFONAP-UHFFFAOYSA-N
XLogP3.88
TPSA105.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.24
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[6-[(4-aminopyridin-1-ium-1-yl)methyl]-4-bromoisoquinolin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 122457927
tert-butyl N-[6-(2-aminoethyl)isoquinolin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 154608024
tert-butyl N-(3,5-dibromo-2-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 73213746
(4-borono-7-pyridin-4-ylisoquinolin-1-yl)-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid
CID 175803605
azane;tert-butyl 2-amino-2-[4-(aminomethyl)phenyl]acetate
CID 166772320
[5-bromo-3-(2-trimethylsilylethynyl)pyrazin-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid
CID 86680732
[6-(dibenzylamino)-7-fluoroisoquinolin-1-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid
CID 118093061
(3-fluoro-4-methyl-2-pyridinyl)-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid
CID 174161572
(5-bromo-4-methyl-3-pyridinyl)-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid
CID 155271141
tert-butyl N-[4-(aminomethyl)pyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 171568778
tert-butyl 2-[1-[[1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-bromo-8-methoxyisoquinolin-6-yl]methyl]piperidin-4-yl]acetate
CID 159846840
tert-butyl N-[7-(azidomethyl)isoquinolin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 58972934

Frequently Asked Questions

What is the IUPAC name of [6-(aminomethyl)-4-bromoisoquinolin-1-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid?
The IUPAC name of [6-(aminomethyl)-4-bromoisoquinolin-1-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid (CID 122457840) is [6-(aminomethyl)-4-bromoisoquinolin-1-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid.
What is the SMILES notation for [6-(aminomethyl)-4-bromoisoquinolin-1-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid?
The canonical SMILES for [6-(aminomethyl)-4-bromoisoquinolin-1-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid is CC(C)(C)OC(=O)N(C(=O)O)c1ncc(Br)c2cc(CN)ccc12.
What is the InChIKey of [6-(aminomethyl)-4-bromoisoquinolin-1-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid?
The InChIKey is ZYBJBCKCGFONAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrN3O4/c1-16(2,3)24-15(23)20(14(21)22)13-10-5-4-9(7-18)6-11(10)12(17)8-19-13/h4-6,8H,7,18H2,1-3H3,(H,21,22).
What are the key properties of [6-(aminomethyl)-4-bromoisoquinolin-1-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid?
[6-(aminomethyl)-4-bromoisoquinolin-1-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid has a molecular weight of 396.24 g/mol, XLogP of 3.88, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(aminomethyl)-4-bromoisoquinolin-1-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid is sourced from PubChem (CID 122457840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).